SIMILAR PATTERNS OF AMINO ACIDS FOR 3HBB_B_TMQB612_1

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1aog TRYPANOTHIONE
REDUCTASE

(Trypanosoma
cruzi) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 VAL A 328
ALA A 160
THR A  52
SER A  47
PHE A  45
 None
FAD  A 492 (-4.7A)
FAD  A 492 (-3.4A)
FAD  A 492 (-2.5A)
None
 1.32A 3hbbB-1aogA:
undetectable		 3hbbB-1aogA:
23.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1awb MYO-INOSITOL
MONOPHOSPHATASE

(Homo sapiens) 		PF00459
(Inositol_P) 		5 VAL A 160
ALA A 210
ILE A 154
ILE A 190
TYR A 212
 None
 1.41A 3hbbB-1awbA:
undetectable		 3hbbB-1awbA:
19.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		5 VAL A   6
ALA A   8
ASP A  27
THR A  47
ILE A 100
 None
None
None
SO4  A 200 (-3.7A)
None
 0.65A 3hbbB-1cz3A:
17.3		 3hbbB-1cz3A:
16.50
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1fk8 3ALPHA-HYDROXYSTEROI
D
DEHYDROGENASE/CARBON
YL REDUCTASE

(Comamonas
testosteroni) 		PF00106
(adh_short)
PF13561
(adh_short_C2) 		5 VAL A 111
ALA A 109
ILE A   4
THR A  17
ILE A 112
 None
None
None
None
NAD  A 800 (-3.8A)
 1.25A 3hbbB-1fk8A:
undetectable		 3hbbB-1fk8A:
18.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1foh PHENOL HYDROXYLASE

(Cutaneotrichosporon
cutaneum) 		PF01494
(FAD_binding_3)
PF07976
(Phe_hydrox_dim) 		5 VAL A 558
ALA A 578
THR A 546
SER A 651
ILE A 556
 None
 1.47A 3hbbB-1fohA:
undetectable		 3hbbB-1fohA:
23.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1juv DIHYDROFOLATE
REDUCTASE

(Escherichia
virus T4) 		PF00186
(DHFR_1) 		5 VAL A   5
ASP A  36
THR A  55
SER A  58
ILE A 127
 None
None
NDP  A 194 (-3.3A)
NDP  A 194 ( 3.9A)
None
 0.70A 3hbbB-1juvA:
14.5		 3hbbB-1juvA:
16.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1kjn MTH0777

(Methanothermobacter
thermautotrophicus) 		PF09001
(DUF1890) 		5 VAL A  65
ALA A  43
THR A  61
SER A  29
PHE A  81
 None
 1.10A 3hbbB-1kjnA:
2.1		 3hbbB-1kjnA:
14.81
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1kkh MEVALONATE KINASE

(Methanocaldococcus
jannaschii) 		PF00288
(GHMP_kinases_N)
PF08544
(GHMP_kinases_C) 		5 VAL A 128
ALA A  84
ILE A 120
THR A  10
SER A  37
 None
 1.28A 3hbbB-1kkhA:
undetectable		 3hbbB-1kkhA:
20.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1vbl PECTATE LYASE 47

(Bacillus sp.
TS-47) 		PF00544
(Pec_lyase_C) 		5 VAL A 272
ALA A  15
ILE A 159
PHE A 150
ILE A 243
 None
 1.26A 3hbbB-1vblA:
undetectable		 3hbbB-1vblA:
22.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2a18 CARBON DIOXIDE
CONCENTRATING
MECHANISM PROTEIN
CCMK HOMOLOG 4

(Synechocystis
sp. PCC 6803) 		PF00936
(BMC) 		5 VAL A  26
ALA A  24
ILE A  66
PHE A  44
ILE A  48
 None
 1.45A 3hbbB-2a18A:
undetectable		 3hbbB-2a18A:
12.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2bji INOSITOL-1(OR
4)-MONOPHOSPHATASE

(Bos taurus) 		PF00459
(Inositol_P) 		5 VAL A1160
ALA A1210
ILE A1154
ILE A1190
TYR A1212
 None
 1.49A 3hbbB-2bjiA:
undetectable		 3hbbB-2bjiA:
18.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		5 ALA A  15
ASP A  53
SER A 120
ILE A 173
TYR A 179
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
NDP  A1239 (-3.6A)
CP7  A1240 ( 3.8A)
None
 0.59A 3hbbB-2blbA:
6.0		 3hbbB-2blbA:
17.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ger PYRROLINE-5-CARBOXYL
ATE REDUCTASE 1

(Homo sapiens) 		PF03807
(F420_oxidored)
PF14748
(P5CR_dimer) 		5 VAL A  70
ALA A  12
THR A  59
SER A  63
ILE A   6
 None
 1.50A 3hbbB-2gerA:
undetectable		 3hbbB-2gerA:
20.95
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 VAL A  26
ALA A  28
ASP A  48
THR A  80
PHE A  88
ILE A 154
TYR A 160
 None
NAP  A 523 (-3.7A)
None
NAP  A 523 (-3.5A)
None
None
None
 0.76A 3hbbB-2h2qA:
50.5		 3hbbB-2h2qA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 VAL A  26
ALA A  28
ASP A  48
THR A  80
SER A  83
ILE A 154
TYR A 160
 None
NAP  A 523 (-3.7A)
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
None
 0.52A 3hbbB-2h2qA:
50.5		 3hbbB-2h2qA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 VAL A  26
ALA A  28
ILE A  41
ASP A  48
THR A  80
SER A  83
ILE A 154
 None
NAP  A 523 (-3.7A)
NAP  A 523 (-4.4A)
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
 0.76A 3hbbB-2h2qA:
50.5		 3hbbB-2h2qA:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2hwk HELICASE NSP2

(Venezuelan
equine
encephalitis
virus) 		PF01707
(Peptidase_C9) 		5 ALA A 728
ILE A 698
ASP A 726
THR A 704
ILE A 733
 None
 1.37A 3hbbB-2hwkA:
undetectable		 3hbbB-2hwkA:
20.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2j04 YDR362CP

(Saccharomyces
cerevisiae) 		no annotation 5 VAL B 381
ILE B 227
THR B 233
SER B 415
ILE B 398
 None
 1.33A 3hbbB-2j04B:
undetectable		 3hbbB-2j04B:
21.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2maw NEURONAL
ACETYLCHOLINE
RECEPTOR SUBUNIT
ALPHA-7

(Homo sapiens) 		PF02932
(Neur_chan_memb) 		5 ALA A 115
ILE A  79
SER A  75
PHE A  73
ILE A 122
 None
 1.28A 3hbbB-2mawA:
undetectable		 3hbbB-2mawA:
15.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2nv2 PYRIDOXAL
BIOSYNTHESIS LYASE
PDXS

(Bacillus
subtilis) 		PF01680
(SOR_SNZ) 		5 VAL A  88
ALA A  82
ILE A  84
ILE A  87
TYR A 121
 None
 1.30A 3hbbB-2nv2A:
undetectable		 3hbbB-2nv2A:
21.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

(Cryptosporidium
hominis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		6 VAL A   9
ALA A  11
ASP A  32
THR A  58
SER A  61
TYR A 119
 MTX  A 605 ( 4.0A)
MTX  A 605 ( 3.6A)
MTX  A 605 ( 3.0A)
NDP  A 606 ( 3.5A)
NDP  A 606 ( 4.5A)
None
 0.55A 3hbbB-2oipA:
20.4		 3hbbB-2oipA:
42.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ow4 CANAVALIA MARITIMA
LECTIN

(Canavalia rosea) 		PF00139
(Lectin_legB) 		5 ALA A 146
ILE A 221
THR A 226
SER A 225
PHE A 233
 None
None
MAN  A 241 (-3.3A)
None
None
 1.48A 3hbbB-2ow4A:
undetectable		 3hbbB-2ow4A:
18.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2vlg SPORULATION KINASE A

(Bacillus
subtilis) 		PF08447
(PAS_3) 		5 VAL A  93
ALA A  91
ILE A  17
SER A  31
ILE A 108
 None
 1.13A 3hbbB-2vlgA:
undetectable		 3hbbB-2vlgA:
13.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		7 ALA A  11
ILE A  24
ASP A  31
THR A  50
SER A  53
ILE A 102
TYR A 108
 VG9  A1168 ( 3.8A)
NDP  A1169 ( 4.4A)
VG9  A1168 (-3.0A)
NDP  A1169 (-3.4A)
NDP  A1169 ( 3.9A)
VG9  A1168 ( 4.2A)
None
 0.79A 3hbbB-2w3wA:
19.3		 3hbbB-2w3wA:
19.96
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		7 VAL A   9
ALA A  11
ASP A  31
THR A  50
SER A  53
ILE A 102
TYR A 108
 VG9  A1168 (-4.2A)
VG9  A1168 ( 3.8A)
VG9  A1168 (-3.0A)
NDP  A1169 (-3.4A)
NDP  A1169 ( 3.9A)
VG9  A1168 ( 4.2A)
None
 0.64A 3hbbB-2w3wA:
19.3		 3hbbB-2w3wA:
19.96
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
THR A  46
SER A  49
TYR A  98
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
NDP  A1159 (-3.3A)
TOP  A1160 (-3.5A)
None
 0.85A 3hbbB-2w9sA:
10.1		 3hbbB-2w9sA:
16.02
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3aje PUTATIVE
UNCHARACTERIZED
PROTEIN ST1526

(Sulfurisphaera
tokodaii) 		PF01300
(Sua5_yciO_yrdC)
PF03481
(SUA5) 		5 VAL A 187
ILE A  66
THR A 183
SER A 182
ILE A 185
 None
ANP  A 354 ( 3.4A)
None
THR  A 353 (-2.6A)
None
 1.45A 3hbbB-3ajeA:
3.3		 3hbbB-3ajeA:
22.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3egl DEGV FAMILY PROTEIN

(Corynebacterium
glutamicum) 		PF02645
(DegV) 		5 VAL A  25
ALA A  11
THR A  75
SER A  73
ILE A  26
 None
None
None
PLM  A 275 (-2.6A)
None
 1.35A 3hbbB-3eglA:
2.1		 3hbbB-3eglA:
19.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3h0l GLUTAMYL-TRNA(GLN)
AMIDOTRANSFERASE
SUBUNIT A

(Aquifex
aeolicus) 		PF01425
(Amidase) 		5 VAL A  77
ALA A  98
ILE A 206
PHE A 209
ILE A 111
 None
 1.43A 3hbbB-3h0lA:
undetectable		 3hbbB-3h0lA:
24.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3h8l NADH OXIDASE

(Acidianus
ambivalens) 		PF07992
(Pyr_redox_2) 		5 VAL A 204
ALA A 259
ILE A 244
PHE A 133
ILE A 151
 None
 1.14A 3hbbB-3h8lA:
undetectable		 3hbbB-3h8lA:
22.49
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		5 ALA A   8
THR A  47
SER A  50
ILE A  96
TYR A 102
 MTX  A 164 ( 3.7A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 ( 4.2A)
None
 0.65A 3hbbB-3ia4A:
18.6		 3hbbB-3ia4A:
17.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3jux PROTEIN TRANSLOCASE
SUBUNIT SECA

(Thermotoga
maritima) 		PF00271
(Helicase_C)
PF01043
(SecA_PP_bind)
PF07516
(SecA_SW)
PF07517
(SecA_DEAD) 		5 VAL A  81
ALA A 104
ILE A 250
PHE A  50
ILE A  85
 None
 1.39A 3hbbB-3juxA:
undetectable		 3hbbB-3juxA:
21.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3k8v FLAGELLIN HOMOLOG

(Sphingomonas
sp. A1) 		PF00669
(Flagellin_N)
PF00700
(Flagellin_C)
PF07196
(Flagellin_IN) 		5 ALA A 265
ILE A 181
THR A 273
SER A 179
ILE A 200
 None
 1.32A 3hbbB-3k8vA:
undetectable		 3hbbB-3k8vA:
21.36
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3kjr DIHYDROFOLATE
REDUCTASE/THYMIDYLAT
E SYNTHASE

(Babesia bovis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		6 ALA A  16
ILE A  29
ASP A  37
THR A  69
SER A  72
TYR A 129
 NAP  A 512 (-3.7A)
NAP  A 512 (-4.5A)
None
NAP  A 512 (-3.6A)
NAP  A 512 ( 4.2A)
None
 0.71A 3hbbB-3kjrA:
12.2		 3hbbB-3kjrA:
39.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3kx2 PRE-MRNA-SPLICING
FACTOR ATP-DEPENDENT
RNA HELICASE PRP43

(Saccharomyces
cerevisiae) 		no annotation 5 VAL B 713
ALA B 691
ILE B 681
PHE B 699
ILE B 695
 None
 1.16A 3hbbB-3kx2B:
undetectable		 3hbbB-3kx2B:
21.09
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3opy 6-PHOSPHOFRUCTO-1-KI
NASE ALPHA-SUBUNIT
6-PHOSPHOFRUCTO-1-KI
NASE BETA-SUBUNIT

(Komagataella
pastoris) 		PF00365
(PFK) 		5 VAL A 494
ILE B 844
THR B 390
SER B 633
ILE B 359
 None
 1.41A 3hbbB-3opyA:
undetectable		 3hbbB-3opyA:
19.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pym GLYCERALDEHYDE-3-PHO
SPHATE DEHYDROGENASE
3

(Saccharomyces
cerevisiae) 		PF00044
(Gp_dh_N)
PF02800
(Gp_dh_C) 		5 VAL A   4
ALA A 114
ILE A 144
PHE A 129
ILE A  94
 None
 1.32A 3hbbB-3pymA:
undetectable		 3hbbB-3pymA:
20.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3rag UNCHARACTERIZED
PROTEIN

(Alicyclobacillus
acidocaldarius) 		PF00092
(VWA) 		5 VAL A  44
ALA A  49
SER A 141
ILE A  43
TYR A  54
 GOL  A 241 (-3.2A)
GOL  A 241 (-3.3A)
NA  A 240 (-2.6A)
None
None
 1.19A 3hbbB-3ragA:
undetectable		 3hbbB-3ragA:
19.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
brucei) 		PF00186
(DHFR_1) 		8 VAL A  32
ALA A  34
ILE A  47
ASP A  54
THR A  86
SER A  89
ILE A 160
TYR A 166
 WRA  A 602 (-4.3A)
WRA  A 602 (-3.9A)
WRA  A 602 ( 4.5A)
WRA  A 602 (-2.9A)
NDP  A 601 ( 3.2A)
WRA  A 602 ( 4.2A)
WRA  A 602 ( 3.9A)
None
 0.64A 3hbbB-3rg9A:
11.9		 3hbbB-3rg9A:
60.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3smt HISTONE-LYSINE
N-METHYLTRANSFERASE
SETD3

(Homo sapiens) 		PF00856
(SET)
PF09273
(Rubis-subs-bind) 		5 VAL A 122
THR A 129
SER A 132
ILE A 270
TYR A 287
 None
 1.48A 3hbbB-3smtA:
undetectable		 3hbbB-3smtA:
22.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		5 ALA A   8
ASP A  28
THR A  47
SER A  50
ILE A  96
 MTX  A2001 ( 3.4A)
MTX  A2001 (-2.7A)
NDP  A1001 (-3.1A)
NDP  A1001 ( 3.0A)
MTX  A2001 ( 4.2A)
 0.76A 3hbbB-3tq9A:
18.7		 3hbbB-3tq9A:
19.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3um6 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		6 ASP A  54
THR A 108
SER A 111
PHE A 116
ILE A 164
TYR A 170
 1CY  A 609 (-2.9A)
NDP  A 610 ( 3.4A)
1CY  A 609 ( 4.4A)
None
1CY  A 609 ( 4.0A)
None
 0.94A 3hbbB-3um6A:
18.7		 3hbbB-3um6A:
37.99
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3v75 OROTIDINE
5'-PHOSPHATE
DECARBOXYLASE

(Streptomyces
avermitilis) 		PF00215
(OMPdecase) 		5 VAL A 248
ASP A  25
THR A 203
SER A 157
ILE A 223
 None
 1.42A 3hbbB-3v75A:
undetectable		 3hbbB-3v75A:
20.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		5 ALA A   8
THR A  53
SER A  56
PHE A  61
TYR A 117
 None
SO4  A 201 (-3.7A)
None
None
None
 0.95A 3hbbB-3vcoA:
19.3		 3hbbB-3vcoA:
19.54
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		7 VAL A   6
ALA A   8
ASP A  28
THR A  53
SER A  56
ILE A 111
TYR A 117
 None
None
None
SO4  A 201 (-3.7A)
None
None
None
 0.67A 3hbbB-3vcoA:
19.3		 3hbbB-3vcoA:
19.54
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4as5 INOSITOL
MONOPHOSPHATASE 1

(Mus musculus) 		PF00459
(Inositol_P) 		5 VAL A 160
ALA A 210
ILE A 154
ILE A 190
TYR A 212
 None
 1.45A 3hbbB-4as5A:
undetectable		 3hbbB-4as5A:
20.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4dz4 AGMATINASE

(Burkholderia
thailandensis) 		PF00491
(Arginase) 		5 ALA A 144
ILE A 121
THR A 130
SER A  48
ILE A 137
 None
 1.22A 3hbbB-4dz4A:
undetectable		 3hbbB-4dz4A:
20.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4dz4 AGMATINASE

(Burkholderia
thailandensis) 		PF00491
(Arginase) 		5 ALA A 144
ILE A 121
THR A 130
SER A  48
TYR A 238
 None
 1.21A 3hbbB-4dz4A:
undetectable		 3hbbB-4dz4A:
20.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4en2 AP-1 COMPLEX SUBUNIT
MU-1

(Mus musculus) 		no annotation 5 VAL M 195
ILE M 412
THR M 386
ILE M 194
TYR M 267
 None
 1.36A 3hbbB-4en2M:
undetectable		 3hbbB-4en2M:
17.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4f85 GERANYL DIPHOSPHATE
2-C-METHYLTRANSFERAS
E

(Streptomyces
lasaliensis) 		PF02353
(CMAS) 		5 VAL A 191
ALA A 112
THR A 209
PHE A 230
TYR A 205
 None
 1.49A 3hbbB-4f85A:
undetectable		 3hbbB-4f85A:
23.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4f9d POLY-BETA-1,6-N-ACET
YL-D-GLUCOSAMINE
N-DEACETYLASE

(Escherichia
coli) 		PF01522
(Polysacc_deac_1)
PF14883
(GHL13) 		5 VAL A 525
ALA A 527
ILE A 260
SER A 286
ILE A 533
 None
 1.34A 3hbbB-4f9dA:
undetectable		 3hbbB-4f9dA:
22.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		5 ALA X  12
THR X  61
SER X  64
ILE X 123
TYR X 129
 NDP  X 302 ( 3.8A)
NDP  X 302 (-3.4A)
TOP  X 301 (-3.3A)
TOP  X 301 ( 4.0A)
None
 0.70A 3hbbB-4g8zX:
20.8		 3hbbB-4g8zX:
17.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4gd3 HYDROGENASE-1 SMALL
CHAIN

(Escherichia
coli) 		no annotation 5 VAL S 146
ALA S 253
ILE S 186
THR S 233
SER S 232
 None
SF4  S 402 ( 4.4A)
SF4  S 402 ( 4.9A)
None
None
 1.35A 3hbbB-4gd3S:
undetectable		 3hbbB-4gd3S:
19.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		5 ALA A  11
THR A  58
SER A  61
ILE A 121
TYR A 127
 14Q  A 302 ( 3.4A)
NDP  A 301 (-3.5A)
14Q  A 302 (-2.6A)
14Q  A 302 ( 4.0A)
None
 0.57A 3hbbB-4h98A:
19.1		 3hbbB-4h98A:
23.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4m2x DIHYDROFOLATE
REDUCTASE

(Mycobacterium
tuberculosis) 		PF00186
(DHFR_1) 		7 ALA A   7
ILE A  20
ASP A  27
THR A  46
SER A  49
ILE A  94
TYR A 100
 TMQ  A 202 ( 3.5A)
NDP  A 201 (-4.0A)
TMQ  A 202 ( 2.7A)
NDP  A 201 (-3.4A)
NDP  A 201 (-3.6A)
TMQ  A 202 ( 3.8A)
None
 0.71A 3hbbB-4m2xA:
18.4		 3hbbB-4m2xA:
20.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4nu2 ANTIFREEZE PROTEIN

(Flavobacterium
frigoris) 		PF11999
(DUF3494) 		5 ALA A 101
ILE A  98
ASP A 118
SER A  77
ILE A 114
 None
 1.31A 3hbbB-4nu2A:
undetectable		 3hbbB-4nu2A:
17.74
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ojz PUTATIVE ALGINATE
LYASE

(Saccharophagus
degradans) 		PF05426
(Alginate_lyase)
PF07940
(Hepar_II_III) 		5 ALA A 258
THR A 407
SER A 408
PHE A 416
ILE A 309
 None
 1.37A 3hbbB-4ojzA:
undetectable		 3hbbB-4ojzA:
22.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4p68 DIHYDROFOLATE
REDUCTASE

(Escherichia
coli) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
THR A  46
SER A  49
ILE A  94
TYR A 100
 MTX  A 201 ( 4.0A)
MTX  A 201 (-3.0A)
NAP  A 202 (-3.2A)
MTX  A 201 ( 3.7A)
MTX  A 201 ( 4.3A)
None
 0.64A 3hbbB-4p68A:
19.2		 3hbbB-4p68A:
17.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4z7y DIPHOSPHOMEVALONATE
DECARBOXYLASE

(Sulfolobus
solfataricus) 		PF00288
(GHMP_kinases_N) 		5 VAL A  15
ILE A 182
ASP A 281
SER A 313
ILE A  37
 None
 1.41A 3hbbB-4z7yA:
undetectable		 3hbbB-4z7yA:
21.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5a3y THERMOLYSIN

(Bacillus
thermoproteolyticus) 		PF01447
(Peptidase_M4)
PF02868
(Peptidase_M4_C) 		5 ILE A 100
ASP A  82
THR A  41
SER A 102
ILE A  20
 None
 1.32A 3hbbB-5a3yA:
undetectable		 3hbbB-5a3yA:
22.55
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5a4m HYDROGENASE-1 SMALL
CHAIN

(Escherichia
coli) 		PF01058
(Oxidored_q6)
PF14720
(NiFe_hyd_SSU_C) 		5 VAL S 146
ALA S 253
ILE S 186
THR S 233
SER S 232
 None
F3S  S 402 ( 4.3A)
F3S  S 402 ( 4.7A)
None
None
 1.39A 3hbbB-5a4mS:
undetectable		 3hbbB-5a4mS:
18.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5cpr HISTONE-LYSINE
N-METHYLTRANSFERASE
SUV420H1

(Homo sapiens) 		PF00856
(SET) 		5 ALA B 268
ILE B 184
THR B  85
PHE B 144
ILE B 197
 539  B 403 (-3.6A)
None
None
None
None
 1.43A 3hbbB-5cprB:
undetectable		 3hbbB-5cprB:
20.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		5 ALA A   7
THR A  63
SER A  66
ILE A 111
TYR A 117
 NAP  A 201 (-3.7A)
NAP  A 201 (-3.7A)
NAP  A 201 ( 4.9A)
None
None
 0.46A 3hbbB-5dxvA:
11.4		 3hbbB-5dxvA:
15.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ic7 PUTATIVE
UNCHARACTERIZED
PROTEIN

(Chaetomium
thermophilum) 		no annotation 5 VAL A 611
ILE A 297
THR A 294
PHE A 340
ILE A 277
 None
 1.37A 3hbbB-5ic7A:
undetectable		 3hbbB-5ic7A:
22.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  10
ASP A  31
THR A  83
PHE A  91
TYR A 157
 73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
NDP  A 702 (-3.2A)
73X  A 704 ( 4.2A)
None
 0.83A 3hbbB-5t0lA:
20.6		 3hbbB-5t0lA:
44.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		6 VAL A   8
ALA A  10
ASP A  31
THR A  83
SER A  86
TYR A 157
 73X  A 704 (-3.7A)
73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
NDP  A 702 (-3.2A)
NDP  A 702 (-3.8A)
None
 0.54A 3hbbB-5t0lA:
20.6		 3hbbB-5t0lA:
44.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5teb RECOGNITION OF
PERONOSPORA
PARASITICA 1

(Arabidopsis
thaliana) 		PF01582
(TIR) 		5 ALA A 220
ILE A 168
THR A 181
PHE A  97
ILE A 191
 None
 0.96A 3hbbB-5tebA:
undetectable		 3hbbB-5tebA:
14.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5xxo PERIPLASMIC
BETA-GLUCOSIDASE

(Bacteroides
thetaiotaomicron) 		no annotation 5 VAL A 111
ALA A 138
ILE A 134
SER A 173
ILE A 112
 None
 1.45A 3hbbB-5xxoA:
undetectable		 3hbbB-5xxoA:
11.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 7 ALA A   8
ILE A  21
ASP A  28
THR A  47
SER A  50
ILE A  92
TYR A  98
 NAP  A 201 (-3.9A)
NAP  A 201 (-3.8A)
MMV  A 202 (-2.9A)
NAP  A 201 (-3.3A)
NAP  A 201 ( 3.9A)
MMV  A 202 ( 4.2A)
None
 0.77A 3hbbB-6cxmA:
18.1		 3hbbB-6cxmA:
8.64